1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene

C28H38S — CID 141375926

IUPAC1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene
SMILESCC1CCCCC1Cc1cccc(Sc2cccc(CC3CCCCC3C)c2)c1
InChIInChI=1S/C28H38S/c1-21-9-3-5-13-25(21)17-23-11-7-15-27(19-23)29-28-16-8-12-24(20-28)18-26-14-6-4-10-22(26)2/h7-8,11-12,15-16,19-22,25-26H,3-6,9-10,13-14,17-18H2,1-2H3
InChIKeyVYRJJJAFJTUBJG-UHFFFAOYSA-N
MW406.68 g/mol
LogP8.58
Rot. Bonds6

About 1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene

1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene (PubChem CID 141375926) has the molecular formula C28H38S and a molecular weight of 406.68 g/mol. Its IUPAC name is 1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene
PubChem CID141375926
Molecular FormulaC28H38S
Molecular Weight406.68 g/mol
Exact Mass406.27
IUPAC Name1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene
SMILESCC1CCCCC1Cc1cccc(Sc2cccc(CC3CCCCC3C)c2)c1
InChIInChI=1S/C28H38S/c1-21-9-3-5-13-25(21)17-23-11-7-15-27(19-23)29-28-16-8-12-24(20-28)18-26-14-6-4-10-22(26)2/h7-8,11-12,15-16,19-22,25-26H,3-6,9-10,13-14,17-18H2,1-2H3
InChIKeyVYRJJJAFJTUBJG-UHFFFAOYSA-N
XLogP8.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-methylcyclohexyl)methyl]-2-[2-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene
CID 141375950
1-[(2-methylcyclohexyl)methyl]naphthalene
CID 91507555
1-methyl-2-[(2-methylphenyl)methyl]cycloheptane
CID 145268468
1-(bromomethyl)-3-[3-(bromomethyl)phenyl]sulfanylbenzene
CID 140753778
1-[(2-methylcyclohexyl)methyl]-2-propan-2-ylbenzene
CID 143070757
2-[(3-methylsulfanylphenyl)methyl]piperidine
CID 117317206
N-[(3-bromophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63455728
1-[3-(aminomethyl)phenyl]-N-[(2-methylcyclopentyl)methyl]methanesulfonamide
CID 107417773
1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene
CID 63471819
1-benzyl-3-(3-benzylphenyl)sulfanylbenzene
CID 141375916
1-[3-[3-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-N,N-dimethylmethanamine;dihydrochloride
CID 172885498
3-[(2-methylcyclopentyl)methylsulfamoylmethyl]benzoic acid
CID 107416749

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene?
The IUPAC name of 1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene (CID 141375926) is 1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene.
What is the SMILES notation for 1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene?
The canonical SMILES for 1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene is CC1CCCCC1Cc1cccc(Sc2cccc(CC3CCCCC3C)c2)c1.
What is the InChIKey of 1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene?
The InChIKey is VYRJJJAFJTUBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38S/c1-21-9-3-5-13-25(21)17-23-11-7-15-27(19-23)29-28-16-8-12-24(20-28)18-26-14-6-4-10-22(26)2/h7-8,11-12,15-16,19-22,25-26H,3-6,9-10,13-14,17-18H2,1-2H3.
What are the key properties of 1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene?
1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene has a molecular weight of 406.68 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylcyclohexyl)methyl]-3-[3-[(2-methylcyclohexyl)methyl]phenyl]sulfanylbenzene is sourced from PubChem (CID 141375926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).